3-Iodo-2,5-dimethyl-7-(pentan-3-yl)pyrazolo[1,5-a]pyrimidine

HCID 24898523

Notes Reactions

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Basic information

Standard SMILES: CCC(CC)c1cc(C)nc2c(I)c(C)nn12
InChIKey: KQJDDNCSNLUGAK-UHFFFAOYSA-N
Molecular formula: C13H18IN3
Average molar mass: 343.21 g/mol

Names & identifiers

Preferred name: 3-Iodo-2,5-dimethyl-7-(pentan-3-yl)pyrazolo[1,5-a]pyrimidine
IUPAC: 3-iodo-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine

Names & synonyms

1013427-04-73-iodo-2,5-dimethyl-7-(pentan-3-yl)pyrazolo[1,5-a]pyrimidine7-(1-Ethyl-propyl)-3-iodo-2,5-dimethyl-pyrazolo[1,5-a]pyrimidineSCHEMBL544998C13H18IN3KQJDDNCSNLUGAK-UHFFFAOYSA-NMFCD19443521G74583F9825987-(1-ethylpropyl)-3-iodo-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine

Database identifiers

PubChem CID: 24898523

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 257

Related reactions

18 records

New reaction record

HRID 106184As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 112245As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 287971As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 665873As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 674698As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 690973As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 824818As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 957839As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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